LAMMPS (9 Oct 2020)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
Reading data file ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000 seconds

replicate	    17 16 2
Replicating atoms ...
  orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000)
  1 by 1 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.002 seconds

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 1 1
pair_coeff	    * * CH.airebo C H
Reading airebo potential file CH.airebo with DATE: 2011-10-25

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10.7
  ghost atom cutoff = 10.7
  binsize = 5.35, bins = 14 13 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 106.4 | 106.4 | 106.4 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -139300.72            0   -138035.04    7988.6646 
      10    161.34683    -138712.9            0   -138032.19    33228.921 
      20    208.59504   -138912.79            0   -138032.74   -3211.8806 
      30     139.7513   -138618.85            0   -138029.25    10878.143 
      40    142.14562   -138629.02            0   -138029.32    14601.302 
      50    114.23401   -138510.95            0      -138029    24691.124 
      60    164.92002      -138726            0   -138030.21    35125.541 
      70    162.15256    -138715.9            0   -138031.79    5658.7946 
      80    157.16184   -138695.77            0   -138032.72    19824.698 
      90    196.15907   -138860.65            0   -138033.07   -7950.8463 
     100    178.31875   -138784.89            0   -138032.57    30997.671 
Loop time of 58.0757 on 1 procs for 100 steps with 32640 atoms

Performance: 0.074 ns/day, 322.643 hours/ns, 1.722 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.513     | 53.513     | 53.513     |   0.0 | 92.14
Neigh   | 4.5013     | 4.5013     | 4.5013     |   0.0 |  7.75
Comm    | 0.026609   | 0.026609   | 0.026609   |   0.0 |  0.05
Output  | 0.0010192  | 0.0010192  | 0.0010192  |   0.0 |  0.00
Modify  | 0.02275    | 0.02275    | 0.02275    |   0.0 |  0.04
Other   |            | 0.01074    |            |       |  0.02

Nlocal:        32640.0 ave       32640 max       32640 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        48190.0 ave       48190 max       48190 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  2.22178e+07 ave 2.22178e+07 max 2.22178e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 22217840
Ave neighs/atom = 680.69363
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:00:59
